data_HV4 # _chem_comp.id HV4 _chem_comp.name "(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-23 _chem_comp.pdbx_modified_date 2019-03-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 275.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HV4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6E5A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HV4 C17 C1 C 0 1 N N N 13.266 9.420 157.468 -6.104 -1.441 0.158 C17 HV4 1 HV4 C01 C2 C 0 1 Y N N 11.053 3.875 157.321 -1.486 2.327 -0.445 C01 HV4 2 HV4 C02 C3 C 0 1 Y N N 11.089 5.243 157.532 -2.793 1.897 -0.486 C02 HV4 3 HV4 C03 C4 C 0 1 Y N N 12.303 5.887 157.701 -3.113 0.600 -0.100 C03 HV4 4 HV4 C04 C5 C 0 1 Y N N 13.482 5.163 157.657 -2.117 -0.269 0.330 C04 HV4 5 HV4 C05 C6 C 0 1 Y N N 13.442 3.797 157.442 -0.806 0.151 0.375 C05 HV4 6 HV4 C06 C7 C 0 1 Y N N 12.228 3.144 157.280 -0.478 1.455 -0.019 C06 HV4 7 HV4 C07 C8 C 0 1 N N N 12.132 1.635 157.035 0.918 1.908 0.027 C07 HV4 8 HV4 C08 C9 C 0 1 N N N 12.931 0.704 157.528 1.927 1.000 0.023 C08 HV4 9 HV4 C09 C10 C 0 1 N N N 12.624 -0.705 157.505 3.361 1.243 0.221 C09 HV4 10 HV4 C11 C11 C 0 1 N N N 14.731 -0.701 158.548 3.560 -1.029 -0.058 C11 HV4 11 HV4 C16 C12 C 0 1 N N N 13.278 7.933 157.115 -4.663 -1.163 0.269 C16 HV4 12 HV4 C18 C13 C 0 1 N N N 13.258 10.576 157.737 -7.254 -1.662 0.070 C18 HV4 13 HV4 N10 N1 N 0 1 N N N 13.696 -1.416 158.095 4.123 0.164 0.165 N10 HV4 14 HV4 O14 O1 O 0 1 N N N 11.640 -1.190 157.058 3.815 2.355 0.421 O14 HV4 15 HV4 O15 O2 O 0 1 N N N 12.338 7.270 157.912 -4.404 0.181 -0.142 O15 HV4 16 HV4 S12 S1 S 0 1 N N N 14.424 0.881 158.250 1.816 -0.755 -0.215 S12 HV4 17 HV4 S13 S2 S 0 1 N N N 16.034 -1.294 159.251 4.369 -2.534 -0.165 S13 HV4 18 HV4 H1 H1 H 0 1 N N N 10.104 3.376 157.188 -1.239 3.335 -0.746 H1 HV4 19 HV4 H2 H2 H 0 1 N N N 10.169 5.808 157.565 -3.572 2.567 -0.819 H2 HV4 20 HV4 H3 H3 H 0 1 N N N 14.430 5.663 157.790 -2.371 -1.274 0.629 H3 HV4 21 HV4 H4 H4 H 0 1 N N N 14.363 3.234 157.400 -0.033 -0.524 0.709 H4 HV4 22 HV4 H5 H5 H 0 1 N N N 11.330 1.297 156.395 1.142 2.964 0.064 H5 HV4 23 HV4 H6 H6 H 0 1 N N N 13.019 7.803 156.054 -4.346 -1.294 1.303 H6 HV4 24 HV4 H7 H7 H 0 1 N N N 14.279 7.517 157.302 -4.110 -1.852 -0.371 H7 HV4 25 HV4 H8 H8 H 0 1 N N N 13.251 11.608 157.977 -8.282 -1.860 -0.009 H8 HV4 26 HV4 H9 H9 H 0 1 N N N 13.680 -2.413 158.170 5.083 0.236 0.285 H9 HV4 27 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HV4 C07 C06 SING N N 1 HV4 C07 C08 DOUB N Z 2 HV4 O14 C09 DOUB N N 3 HV4 C16 C17 SING N N 4 HV4 C16 O15 SING N N 5 HV4 C06 C01 DOUB Y N 6 HV4 C06 C05 SING Y N 7 HV4 C01 C02 SING Y N 8 HV4 C05 C04 DOUB Y N 9 HV4 C17 C18 TRIP N N 10 HV4 C09 C08 SING N N 11 HV4 C09 N10 SING N N 12 HV4 C08 S12 SING N N 13 HV4 C02 C03 DOUB Y N 14 HV4 C04 C03 SING Y N 15 HV4 C03 O15 SING N N 16 HV4 N10 C11 SING N N 17 HV4 S12 C11 SING N N 18 HV4 C11 S13 DOUB N N 19 HV4 C01 H1 SING N N 20 HV4 C02 H2 SING N N 21 HV4 C04 H3 SING N N 22 HV4 C05 H4 SING N N 23 HV4 C07 H5 SING N N 24 HV4 C16 H6 SING N N 25 HV4 C16 H7 SING N N 26 HV4 C18 H8 SING N N 27 HV4 N10 H9 SING N N 28 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HV4 SMILES ACDLabs 12.01 "C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O" HV4 InChI InChI 1.03 "InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-" HV4 InChIKey InChI 1.03 QREKGPHPIGGKCE-FLIBITNWSA-N HV4 SMILES_CANONICAL CACTVS 3.385 "O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2" HV4 SMILES CACTVS 3.385 "O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2" HV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2" HV4 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HV4 "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one" HV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{Z})-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HV4 "Create component" 2018-07-23 RCSB HV4 "Initial release" 2019-03-13 RCSB ##